Mol:FL7AAAGL0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.7044 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.9231 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 -1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
S SKP 8
ID FL7AAAGL0016
KNApSAcK_ID C00006755
NAME Pelargonidin 3-(6''-malonylglucoside)
CAS_RN 165070-68-8
FORMULA C24H23O13
EXACTMASS 519.113865822
AVERAGEMASS 519.43162
SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C(O)4)O)Oc(c2c(c3)ccc(c3)O)cc(c1O)c([o+1]2)cc(c1)O
M END
